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ACROSORGANICS-ZINC00388665

 MMsINC code: MMs00007097
Type: Neutral
Formula: C6H12O2
SMILES:   O(C(C)(C)C)C(=O)C
InChI:   InChI=1/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.9877  SlogP: 1.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285239  Sterimol/B1: 2.96301  Sterimol/B2: 3.46748  Sterimol/B3: 3.62246
  Sterimol/B4: 3.62577  Sterimol/L: 9.49313 
 
 Surface and Volume Properties
  Accessible surface: 309.022  Positive charged surface: 204.226  Negative charged surface: 104.796  Volume: 128
  Hydrophobic surface: 224.969  Hydrophilic surface: 84.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.